2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol

C33H34FN6O3P — CID 123319625

About 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol

2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol (PubChem CID 123319625) has the molecular formula C33H34FN6O3P and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol
• PubChem CID: 123319625
• Molecular Formula: C33H34FN6O3P
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.24
• IUPAC Name: 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol
• SMILES: CP(C)(=O)CCN(CCO)Cc1ccc(-c2ccc3ncnc(N(Cc4cccc(F)c4)c4ccc5[nH]ncc5c4)c3c2)o1
• InChI: InChI=1S/C33H34FN6O3P/c1-44(2,42)15-13-39(12-14-41)21-28-8-11-32(43-28)24-6-9-31-29(18-24)33(36-22-35-31)40(20-23-4-3-5-26(34)16-23)27-7-10-30-25(17-27)19-37-38-30/h3-11,16-19,22,41H,12-15,20-21H2,1-2H3,(H,37,38)
• InChIKey: FIRQALNXLKYBFM-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol?

The IUPAC name of 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol (CID 123319625) is 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol.

What is the SMILES notation for 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol?

The canonical SMILES for 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol is CP(C)(=O)CCN(CCO)Cc1ccc(-c2ccc3ncnc(N(Cc4cccc(F)c4)c4ccc5[nH]ncc5c4)c3c2)o1.

What is the InChIKey of 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol?

The InChIKey is FIRQALNXLKYBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN6O3P/c1-44(2,42)15-13-39(12-14-41)21-28-8-11-32(43-28)24-6-9-31-29(18-24)33(36-22-35-31)40(20-23-4-3-5-26(34)16-23)27-7-10-30-25(17-27)19-37-38-30/h3-11,16-19,22,41H,12-15,20-21H2,1-2H3,(H,37,38).

What are the key properties of 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol?

2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol has a molecular weight of 612.65 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-dimethylphosphorylethyl-[[5-[4-[(3-fluorophenyl)methyl-(1H-indazol-5-yl)amino]quinazolin-6-yl]furan-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 123319625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).